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	hartrees
Energy at 0K	-361.449268
Energy at 298.15K
HF Energy	-361.449268
Nuclear repulsion energy	324.994312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3087	5.59
2	A'	3250	3082	10.42
3	A'	3240	3072	9.71
4	A'	3233	3066	6.56
5	A'	3222	3055	0.59
6	A'	1702	1614	38.51
7	A'	1680	1593	3.10
8	A'	1641	1556	164.14
9	A'	1528	1449	6.77
10	A'	1513	1435	23.71
11	A'	1406	1333	14.11
12	A'	1349	1279	6.12
13	A'	1217	1154	29.05
14	A'	1199	1137	0.91
15	A'	1157	1098	124.44
16	A'	1112	1054	5.76
17	A'	1054	1000	3.82
18	A'	1024	971	0.52
19	A'	848	804	29.40
20	A'	687	652	9.62
21	A'	624	592	0.05
22	A'	452	428	0.62
23	A'	258	245	2.47
24	A"	1024	971	0.22
25	A"	1004	952	0.03
26	A"	969	919	4.27
27	A"	876	831	0.00
28	A"	784	743	56.73
29	A"	699	663	20.87
30	A"	476	451	1.39
31	A"	421	400	0.00
32	A"	252	239	0.24
33	A"	119	113	0.16

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.051	-0.323
C3	-0.758	-1.676
C4	0.573	-2.104
C5	1.616	-1.182
C6	1.329	0.178
N7	-0.193	2.021
O8	-1.353	2.377
H9	-2.069	0.051
H10	-1.561	-2.407
H11	0.794	-3.167
H12	2.646	-1.523
H13	2.110	0.931

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3974	2.3977	2.7627	2.4044	1.3936	1.4358	2.2352	2.1404	3.3864	3.8481	3.3914	2.1365
C2	1.3974		1.3851	2.4110	2.8025	2.4321	2.4958	2.7168	1.0843	2.1459	3.3906	3.8872	3.4009
C3	2.3977	1.3851		1.3985	2.4257	2.7922	3.7404	4.0972	2.1680	1.0851	2.1524	3.4078	3.8766
C4	2.7627	2.4110	1.3985		1.3928	2.4045	4.1959	4.8782	3.4095	2.1550	1.0854	2.1529	3.4025
C5	2.4044	2.8025	2.4257	1.3928		1.3901	3.6785	4.6352	3.8861	3.4051	2.1487	1.0847	2.1697
C6	1.3936	2.4321	2.7922	2.4045	1.3901		2.3898	3.4682	3.4004	3.8772	3.3877	2.1518	1.0851
N7	1.4358	2.4958	3.7404	4.1959	3.6785	2.3898		1.2137	2.7210	4.6346	5.2811	4.5410	2.5481
O8	2.2352	2.7168	4.0972	4.8782	4.6352	3.4682	1.2137		2.4347	4.7891	5.9457	5.5863	3.7533
H9	2.1404	1.0843	2.1680	3.4095	3.8861	3.4004	2.7210	2.4347		2.5097	4.3072	4.9708	4.2713
H10	3.3864	2.1459	1.0851	2.1550	3.4051	3.8772	4.6346	4.7891	2.5097		2.4744	4.2984	4.9617
H11	3.8481	3.3906	2.1524	1.0854	2.1487	3.3877	5.2811	5.9457	4.3072	2.4744		2.4760	4.3041
H12	3.3914	3.8872	3.4078	2.1529	1.0847	2.1518	4.5410	5.5863	4.9708	4.2984	2.4760		2.5120
H13	2.1365	3.4009	3.8766	3.4025	2.1697	1.0851	2.5481	3.7533	4.2713	4.9617	4.3041	2.5120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.017	C1	C2	H9	118.656
C1	C6	C5	119.477	C1	C6	H13	118.542
C1	N7	O8	114.794	C2	C1	C6	121.244
C2	C1	N7	123.502	C2	C3	C4	120.023
C2	C3	H10	120.129	C3	C2	H9	122.327
C3	C4	C5	120.694	C3	C4	H11	119.583
C4	C3	H10	119.848	C4	C5	C6	119.546
C4	C5	H12	120.166	C5	C4	H11	119.723
C5	C6	H13	121.981	C6	C1	N7	115.254
C6	C5	H12	120.288

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: mPW1PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.181
2	C	-0.145
3	C	-0.184
4	C	-0.148
5	C	-0.182
6	C	-0.154
7	N	-0.042
8	O	-0.286
9	H	0.205
10	H	0.186
11	H	0.185
12	H	0.186
13	H	0.198

	x	y	z	Total
	1.167	-3.531	0.000	3.719
CHELPG
AIM
ESP

	x	y	z
x	11.989	-1.681	0.000
y	-1.681	14.502	0.000
z	0.000	0.000	3.776

<r²>	247.701
(<r²>)^1/2	15.739

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)